BioLiP

PDB

BioLiP

PDB CCD ID:

978

Number of entries in BioLiP:

Chemical formula:

C19 H15 N3 O5

InChI:

InChI=1S/C19H15N3O5/c1-12-3-2-4-13(11-12)18(23)20-14-5-7-15(8-6-14)21-19(24)16-9-10-17(27-16)22(25)26/h2-11H,1H3,(H,20,23)(H,21,24)

InChIKey:

OXXRGXDESPEXMI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3oc(cc3)[N](=O)=O)cc2
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc(o3)N(=O)=O

Name:

~{N}-[4-[(3-methylphenyl)carbonylamino]phenyl]-5-nitro-furan-2-carboxamide

ZINC:

ZINC000000722517

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).